Theoretical study on the vibrational spectrum of aniline and acetanilide crystals

来源 :The 15th ICQC International Congress of Quantum Chemistry(第1 | 被引量 : 0次 | 上传用户：hhttllzz

【摘要】

：

　　The vibrational spectrums of both isolated and crystalized aniline and acetanilide molecules are investigated using DFT method.The vibrational spectrums of

【作者】

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YuanKong[1]DongHou[2]XiaoZheng[2]RuiXueXu[1]YiJingYan[3]

【机构】

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Hefei National Laboratory for Physical Sciences at the Microscale,University of Science and Technolo

【出处】

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The 15th ICQC International Congress of Quantum Chemistry(第1

【发表日期】

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2015年期

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论文部分内容阅读

　　The vibrational spectrums of both isolated and crystalized aniline and acetanilide molecules are investigated using DFT method.The vibrational spectrums of isolated acetanilide(ACN)molecular obtained using X3LYP and PBE functionals are firstly compared to verify the accuracy of the adopted method.

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